(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

C21H20FN3O4 — CID 93492767

IUPAC(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)n2)cc1OC
InChIInChI=1S/C21H20FN3O4/c1-12-4-6-15(10-16(12)22)25-11-14(9-19(25)26)21-23-20(24-29-21)13-5-7-17(27-2)18(8-13)28-3/h4-8,10,14H,9,11H2,1-3H3/t14-/m0/s1
InChIKeyDOQBIHOFQYEWIW-AWEZNQCLSA-N
MW397.41 g/mol
LogP3.72
Rot. Bonds5

About (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one

(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 93492767) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID93492767
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)n2)cc1OC
InChIInChI=1S/C21H20FN3O4/c1-12-4-6-15(10-16(12)22)25-11-14(9-19(25)26)21-23-20(24-29-21)13-5-7-17(27-2)18(8-13)28-3/h4-8,10,14H,9,11H2,1-3H3/t14-/m0/s1
InChIKeyDOQBIHOFQYEWIW-AWEZNQCLSA-N
XLogP3.72
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
(4S)-1-(3-fluoro-4-methylphenyl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41015242
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 93492767) is (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is COc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)n2)cc1OC.
What is the InChIKey of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is DOQBIHOFQYEWIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-12-4-6-15(10-16(12)22)25-11-14(9-19(25)26)21-23-20(24-29-21)13-5-7-17(27-2)18(8-13)28-3/h4-8,10,14H,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 397.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 93492767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).